N,N-Dimethylalanine
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Basic information
- CAS
19701-89-4- Standard SMILES
C[C@@H](C(=O)O)N(C)C- InChIKey
QCYOIFVBYZNUNW-BYPYZUCNSA-N- Molecular formula
- C5H11NO2
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.07897859
Overview
N,N-dimethyl-L-alanine is a methyl-L-alanine in which both the amino hydrogens of L-alanine are replaced by methyl groups.
Names & identifiers
- Preferred name
- N,N-Dimethylalanine
- IUPAC
- (2S)-2-(dimethylamino)propanoic acid
- English name
- 2-(dimethylamino)propanoic acid
- Molecular formula
- C5H11NO2
- Molecular weight
- 117.15
Names & synonyms
2812-31-9N,N-Dimethyl-L-AlanineN,N-DimethylalanineN(alpha),N(alpha)-DimethylalanineCHEBI:77042DTXSID00182395GNX5YYY3XZRefChem:161276DTXCID10104886804-935-2(S)-2-(Dimethylamino)propanoic acidL-Alanine, N,N-dimethyl-
Show more names
Alanine, N,N-dimethyl-2-dimethylaminopropionic acid2-(dimethylamino)propanoic acidN,N-dimethylalanine(SALTDATA: FREE)
dimethyl-L-alanineMFCD00154416dimethylalanineN-dimethyl-L-alanineN|A,N|A-DiMe-Ala-OHSCHEMBL50989SCHEMBL10371471QCYOIFVBYZNUNW-BYPYZUCNSA-N
Database identifiers
- CAS
19701-89-4、2812-31-9- PubChem CID
- 5488191
- DTXSID
DTXSID00182395- ChEBI
CHEBI:77042- EC Number
- 804-935-2
- Nikkaji
- J674.685C
Properties
Computed structural propertiesFilling in
- XLogP
- -2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 90.4
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 185 °C · 185 °C
- Boiling point
- 179.9 · 179.9±23.0 °C(Predicted)
- Density
- 1.033 · 1.033±0.06 g/cm3(Predicted)
- pka
- 2.34 · 2.34±0.11(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Applications
UsesN,N-Dimethylalanine has been used as a reactant in the synthesis of Aplyronine A, a potent antitumor substance of marine origin.
Upstream & downstream products
Upstream raw materials
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Related reactions
1 records
Compound notes
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